4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane

C9H15BO7 — CID 145134290

IUPAC4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane
SMILESCB1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC
InChIInChI=1S/C7H9BO7.C2H6/c1-8-14-5(11)3-7(15-8,6(12)13)2-4(9)10;1-2/h2-3H2,1H3,(H,9,10)(H,12,13);1-2H3
InChIKeyDVNMMFPGRQYYMA-UHFFFAOYSA-N
MW246.02 g/mol
LogP0.39
Rot. Bonds3

About 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane

4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane (PubChem CID 145134290) has the molecular formula C9H15BO7 and a molecular weight of 246.02 g/mol. Its IUPAC name is 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane.

Molecular Properties

Compound Name4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane
PubChem CID145134290
Molecular FormulaC9H15BO7
Molecular Weight246.02 g/mol
Exact Mass246.09
IUPAC Name4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane
SMILESCB1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC
InChIInChI=1S/C7H9BO7.C2H6/c1-8-14-5(11)3-7(15-8,6(12)13)2-4(9)10;1-2/h2-3H2,1H3,(H,9,10)(H,12,13);1-2H3
InChIKeyDVNMMFPGRQYYMA-UHFFFAOYSA-N
XLogP0.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-oxooxetane-2-carboxylic acid
CID 55298280
4-ethyl-2-[(2R)-5-[(2-methyl-3-phosphanylpropanoyl)amino]-4-oxohexan-2-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 159761670
2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid
CID 118194313
CID 102552831
CID 102552831
2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
CID 142927920
2-(3-hydroxy-1-methyl-2,5-dioxopyrrolidin-3-yl)acetic acid
CID 141172437
2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
CID 98118164
2-[(5R)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]acetic acid
CID 86707728
4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 170703564
2-[(10E)-4-hydroxy-3,6,9,12-tetraoxo-1,2,7,8-tetraoxacyclododec-10-en-4-yl]acetic acid
CID 139935736
oxiran-2-one;propanoic acid
CID 175762754
2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
CID 147341077

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane?
The IUPAC name of 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane (CID 145134290) is 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane.
What is the SMILES notation for 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane?
The canonical SMILES for 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane is CB1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC.
What is the InChIKey of 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane?
The InChIKey is DVNMMFPGRQYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO7.C2H6/c1-8-14-5(11)3-7(15-8,6(12)13)2-4(9)10;1-2/h2-3H2,1H3,(H,9,10)(H,12,13);1-2H3.
What are the key properties of 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane?
4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane has a molecular weight of 246.02 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane is sourced from PubChem (CID 145134290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).